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BH76 results

Density functional: VV10

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. VV10
1 h n2o n2ohts -1 -1 1 17.7 -7.60
2 oh n2 n2ohts -1 -1 1 82.6 -25.06
3 h hf hfhts -1 -1 1 42.1 -13.57
4 hf h hfhts -1 -1 1 42.1 -13.57
5 h hcl hclhts -1 -1 1 17.8 -6.92
6 hcl h hclhts -1 -1 1 17.8 -6.92
7 h ch3f hfch3ts -1 -1 1 30.5 -13.19
8 hf ch3 hfch3ts -1 -1 1 56.9 -16.41
9 h f2 hf2ts -1 -1 1 1.5 -11.95
10 hf f hf2ts -1 -1 1 104.8 -25.27
11 ch3 clf ch3fclts -1 -1 1 7.1 -14.86
12 ch3f cl ch3fclts -1 -1 1 59.8 -20.76
13 f- ch3f fch3fts -1 -1 1 -0.6 -12.69
14 ch3f f- fch3fts -1 -1 1 -0.6 -12.69
15 fch3fcomp fch3fts -1 1 13.4 -8.53
16 fch3fcomp fch3fts -1 1 13.4 -8.53
17 cl- ch3cl clch3clts -1 -1 1 2.5 -10.04
18 ch3cl cl- clch3clts -1 -1 1 2.5 -10.04
19 clch3clcomp clch3clts -1 1 13.5 -8.34
20 clch3clcomp clch3clts -1 1 13.5 -8.34
21 f- ch3cl fch3clts -1 -1 1 -12.3 -11.65
22 cl- ch3f fch3clts -1 -1 1 19.8 -10.84
23 fch3clcomp1 fch3clts -1 1 3.5 -5.77
24 fch3clcomp2 fch3clts -1 1 29.6 -9.73
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -13.70
26 ch3oh f- hoch3fts -1 -1 1 17.6 -13.06
27 hoch3fcomp2 hoch3fts -1 1 11.0 -10.24
28 hoch3fcomp1 hoch3fts -1 1 47.7 -7.21
29 h n2 hn2ts -1 -1 1 14.6 -8.47
30 hn2 hn2ts -1 1 10.9 -2.37
31 h co hcots -1 -1 1 3.2 -4.66
32 hco hcots -1 1 22.8 0.99
33 h c2h4 c2h5ts -1 -1 1 2.0 -2.27
34 c2h5 c2h5ts -1 1 42.0 -2.60
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -5.15
36 c3h7 c3h7ts -1 1 33.0 -5.79
37 hcn hcnts -1 1 48.1 -0.97
38 hnc hcnts -1 1 33.0 -1.58
39 h h cl RKT01 -1 -1 1 6.1 -6.70
40 H2 cl RKT01 -1 -1 1 8.0 -7.26
41 oh H2 RKT02 -1 -1 1 5.2 -9.21
42 H2O h RKT02 -1 -1 1 21.6 -9.73
43 ch3 H2 RKT03 -1 -1 1 11.9 -5.97
44 CH4 h RKT03 -1 -1 1 15.0 -5.80
45 oh CH4 RKT04 -1 -1 1 6.3 -10.19
46 H2O ch3 RKT04 -1 -1 1 19.5 -10.79
47 h H2 RKT06 -1 -1 1 9.7 -4.99
48 h H2 RKT06 -1 -1 1 9.7 -4.99
49 oh NH3 RKT07 -1 -1 1 3.4 -13.77
50 H2O NH2 RKT07 -1 -1 1 13.7 -13.97
51 hcl ch3 RKT08 -1 -1 1 1.8 -6.99
52 cl CH4 RKT08 -1 -1 1 6.8 -7.37
53 oh C2H6 RKT09 -1 -1 1 3.5 -10.95
54 H2O C2H5 RKT09 -1 -1 1 20.4 -10.36
55 f H2 RKT10 -1 -1 1 1.6 -13.01
56 hf h RKT10 -1 -1 1 33.8 -12.23
57 O CH4 RKT11 -1 -1 1 14.4 -13.93
58 oh ch3 RKT11 -1 -1 1 8.9 -8.16
59 h PH3 RKT12 -1 -1 1 2.9 -4.43
60 H2 PH2 RKT12 -1 -1 1 24.7 -4.76
61 h oh RKT14 -1 -1 1 10.9 -6.95
62 H2 O RKT14 -1 -1 1 13.2 -12.80
63 h H2S RKT16 -1 -1 1 3.9 -4.90
64 H2 HS RKT16 -1 -1 1 17.2 -5.16
65 O hcl RKT17 -1 -1 1 10.4 -19.67
66 oh cl RKT17 -1 -1 1 9.9 -14.28
67 NH2 ch3 RKT18 -1 -1 1 8.9 -6.59
68 NH CH4 RKT18 -1 -1 1 22.0 -10.69
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -5.61
70 NH C2H6 RKT19 -1 -1 1 19.4 -11.11
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -8.29
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -7.40
73 NH2 CH4 RKT21 -1 -1 1 13.9 -7.86
74 NH3 ch3 RKT21 -1 -1 1 16.9 -8.36
75 C5H8 RKT22 -1 1 39.7 -6.40
76 C5H8 RKT22 -1 1 39.7 -6.40
MD -9.32
MAD 9.35
RMSD 10.49